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Ab initio calculations of the SrTiO3 (110) polar surface

Heifets, E. and Goddard, W. A., III and Kotomin, E. A. and Eglitis, R. I. and Borstel, G. (2004) Ab initio calculations of the SrTiO3 (110) polar surface. Physical Review B, 69 (3). Art. No. 035408. ISSN 0163-1829. doi:10.1103/PhysRevB.69.035408.

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Results of ab initio Hartree-Fock calculations for the SrTiO3 (110) polar surface are discussed. We have calculated the surface energies, near-surface atomic displacements for four possible terminations (TiO, Sr, and two kinds of O terminations) as well as Mulliken atomic charges and dipole moments of atoms characterizing their polarization, and the atomic bond populations. We predict a considerable increase of the Ti[Single Bond]O chemical bond covalency near the (110) surface, as compared to both the bulk and the (100) surface. The O-terminated (110) surface has surface energy close to that for (100), which indicates that both (110) and (100) SrTiO3 surfaces can coexist in polycrystals and perovskite ceramics.

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Goddard, W. A., III0000-0003-0097-5716
Additional Information:©2004 The American Physical Society (Received 8 May 2003; revised 21 August 2003; published 21 January 2004) This study was partly supported by DFG (G. Borstel and R. Eglitis) and European Center of Excellence in Advanced Material Research and Technology in Riga, Latvia (Contract No. ICA–I–CT–2000–7007 to EK). In addition, partial support to E.H. and W.A.G. was provided by Grant No. DOEFC26-02NT41631. Authors are greatly indebted to C.R.A. Catlow, S. Dorfman, R.A. Evarestov, J. Maier, and A.M. Stoneham for stimulating discussions.
Subject Keywords:strontium compounds; surface structure; ab initio calculations; HF calculations; surface states; surface energy
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ID Code:2267
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Deposited On:20 Mar 2006
Last Modified:08 Nov 2021 19:46

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